Vibrational Frequencies calculated at BLYP/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3057 |
3040 |
7.23 |
71.49 |
0.69 |
0.82 |
2 |
A1 |
2970 |
2953 |
13.98 |
306.20 |
0.01 |
0.01 |
3 |
A1 |
1455 |
1447 |
4.36 |
8.17 |
0.73 |
0.84 |
4 |
A1 |
1387 |
1379 |
3.72 |
1.45 |
0.13 |
0.23 |
5 |
A1 |
1139 |
1133 |
33.79 |
3.77 |
0.27 |
0.42 |
6 |
A1 |
865 |
861 |
13.47 |
6.17 |
0.71 |
0.83 |
7 |
A1 |
523 |
520 |
16.77 |
22.09 |
0.02 |
0.03 |
8 |
A1 |
350 |
348 |
1.84 |
3.99 |
0.20 |
0.33 |
9 |
A1 |
239 |
238 |
0.80 |
3.09 |
0.61 |
0.76 |
10 |
A2 |
3025 |
3008 |
0.00 |
18.08 |
0.75 |
0.86 |
11 |
A2 |
1446 |
1438 |
0.00 |
9.79 |
0.75 |
0.86 |
12 |
A2 |
996 |
991 |
0.00 |
0.04 |
0.75 |
0.86 |
13 |
A2 |
272 |
271 |
0.00 |
1.47 |
0.75 |
0.86 |
14 |
A2 |
254 |
253 |
0.00 |
0.03 |
0.75 |
0.86 |
15 |
B1 |
3031 |
3015 |
20.85 |
128.55 |
0.75 |
0.86 |
16 |
B1 |
1467 |
1459 |
5.27 |
0.21 |
0.75 |
0.86 |
17 |
B1 |
1096 |
1090 |
74.67 |
3.84 |
0.75 |
0.86 |
18 |
B1 |
567 |
563 |
106.42 |
10.28 |
0.75 |
0.86 |
19 |
B1 |
345 |
343 |
8.60 |
2.42 |
0.75 |
0.86 |
20 |
B1 |
284 |
282 |
0.00 |
0.00 |
0.75 |
0.86 |
21 |
B2 |
3055 |
3039 |
4.97 |
31.81 |
0.75 |
0.86 |
22 |
B2 |
2964 |
2948 |
4.02 |
9.20 |
0.75 |
0.86 |
23 |
B2 |
1440 |
1432 |
4.27 |
0.10 |
0.75 |
0.86 |
24 |
B2 |
1370 |
1362 |
12.67 |
0.99 |
0.75 |
0.86 |
25 |
B2 |
1158 |
1151 |
8.84 |
1.43 |
0.75 |
0.86 |
26 |
B2 |
918 |
913 |
0.32 |
0.78 |
0.75 |
0.86 |
27 |
B2 |
375 |
373 |
2.39 |
1.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18023.1 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 17924.0 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.009 |
|
|
|
2 |
Cl |
-0.301 |
|
|
|
3 |
Cl |
-0.301 |
|
|
|
4 |
C |
-0.188 |
|
|
|
5 |
C |
-0.188 |
|
|
|
6 |
H |
0.165 |
|
|
|
7 |
H |
0.165 |
|
|
|
8 |
H |
0.165 |
|
|
|
9 |
H |
0.165 |
|
|
|
10 |
H |
0.165 |
|
|
|
11 |
H |
0.165 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.432 |
2.432 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-48.427 |
0.000 |
0.000 |
y |
0.000 |
-43.976 |
0.000 |
z |
0.000 |
0.000 |
-44.504 |
|
Traceless |
| x | y | z |
x |
-4.187 |
0.000 |
0.000 |
y |
0.000 |
2.490 |
0.000 |
z |
0.000 |
0.000 |
1.697 |
|
Polar |
3z2-r2 | 3.394 |
x2-y2 | -4.451 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.618 |
0.000 |
0.000 |
y |
0.000 |
9.630 |
0.000 |
z |
0.000 |
0.000 |
10.417 |
<r2> (average value of r
2) Å
2
<r2> |
192.607 |
(<r2>)1/2 |
13.878 |